CDTK.Dynamics.ObservableEH module

class CDTK.Dynamics.ObservableEH.ObservableEH(**opts)[source]

Bases: object

Compute motion of the electronic hole in the molecule

getElecHolePosition(a_x, state_current, **opts)[source]

Return the coordinate of the electronic hole

Inputs:

  • a_x: molecular coordinates in bohr

  • state_current: current electronic state

getMapAO_Atom(**opts)[source]

Map the atomic orbitals to each atom

trajXeh2VTF(**opts)[source]

Generate a trajectory with position of the electronic hole in .vtf format

Useful for plots with VMD